On the nature of copper binding to benzene

Jaroslav Granatier; Andrea Kováčová

doi:10.2478/acs-2024-0009

Abstract

Adsorption of copper atom on benzene surface has been studied at the ab initio MP2 and CCSD(T) theory levels. CCSD(T)/CBS binding energies of the copper atom adsorbed on hollow, top, and bridge positions are 16.77, 19.27 and 21.08 kJ/mol, respectively. Adsorption at the bridge position represents the most stable structure of the Cu-benzene complex with charge transfer from benzene to the copper atom playing a key role.

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On the nature of copper binding to benzene

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